(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one

C20H21NO3S — CID 18642575

IUPAC(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one
SMILESCC[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-3-18-19(14-11-16-7-5-4-6-8-16)21(20(18)22)25(23,24)17-12-9-15(2)10-13-17/h4-14,18-19H,3H2,1-2H3/t18-,19+/m1/s1
InChIKeyTVGPLLNEXILMLT-MOPGFXCFSA-N
MW355.46 g/mol
LogP3.63
Rot. Bonds5

About (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one

(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one (PubChem CID 18642575) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one
PubChem CID18642575
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one
SMILESCC[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-3-18-19(14-11-16-7-5-4-6-8-16)21(20(18)22)25(23,24)17-12-9-15(2)10-13-17/h4-14,18-19H,3H2,1-2H3/t18-,19+/m1/s1
InChIKeyTVGPLLNEXILMLT-MOPGFXCFSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one (CID 18642575) is (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one is CC[C@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C=Cc1ccccc1.
What is the InChIKey of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one?
The InChIKey is TVGPLLNEXILMLT-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-18-19(14-11-16-7-5-4-6-8-16)21(20(18)22)25(23,24)17-12-9-15(2)10-13-17/h4-14,18-19H,3H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one?
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one is sourced from PubChem (CID 18642575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).